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2,3'-diamino-4,4'-stilbenedicarboxylic Acid Sensitizer for Dye-Sensitized Solar Cells: Quantum Chemical Investigations

2,3'-diamino-4,4'-stilbenedicarboxylic Acid Sensitizer for Dye-Sensitized Solar Cells: Quantum Chemical Investigations

Palanivel Senthilkumar, Chandrasekaran Nithya, Ponnusamy Munusamy Anbarasan

J Mol Model. 2013 Oct;19(10):4561-73.

PMID: 23959394

Abstract:

The metal-free organic dye sensitizer 2,3'-diamino-4,4'-stilbenedicarboxylic acid has been investigated for the first time for dye-sensitized solar cell applications. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations (performed using the hybrid functional B3LYP) were carried out to analyze the geometry, electronic structure, polarizability, and hyperpolarizability of 2,3'-diamino-4,4'-stilbenedicarboxylic acid used as a dye sensitizer. A TiO2 cluster was used as a model semiconductor when attempting to determine the conversion efficiency of the selected dye sensitizer. Our TD-DFT calculations demonstrated that the twenty lowest-energy excited states of 2,3'-diamino-4,4'-stilbenedicarboxylic acid are due to photoinduced electron-transfer processes. Moreover, interfacial electron transfer between a TiO2 semiconductor electrode and the dye sensitizer occurs through electron injection from the excited dye to the semiconductor's conduction band. Results reveal that metal-free 2,3'-diamino-4,4'-stilbenedicarboxylic acid is a simple and efficient sensitizer for dye-sensitized solar cell applications.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP100312	4,4′-Stilbenedicarboxylic acid		100-31-2	Price
AP1202689448	2,2′-Dinitro-4,4′-stilbenedicarboxylic acid		1202689-44-8	Price

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